Total publications: 610
393. Computer-Aided Drug Design, Synthesis and Evaluation of New Anti-Cancer Drugs
in CURRENT TOPICS IN MEDICINAL CHEMISTRY, 2012, ISSN: 1568-0266, Volume: 12,
Editorial Material, Indexed in: scopus, wos
394. Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles
in JOURNAL OF CHEMICAL PHYSICS, 2012, ISSN: 0021-9606, Volume: 137,
Article, Indexed in: crossref, scopus, wos
Size and structure effects on the homolytic water dissociation reaction mediated by Pt nanoparticles have been investigated through density functional theory calculations carried out on a series of cubooctahedral Pt-n nanoparticles of increasing sizes (n = 13, 19, 38, 55, 79, and 140). Water adsorption energy is not significantly influenced by the nanoparticle size. However, activation energy barrier strongly depends on the particle size. In general, the activation energy barrier increases with nanoparticles size, varying from 0.30 eV for Pt-19 to 0.70 eV for Pt-140. For the largest particle the calculated barrier is very close to that predicted for water dissociation on Pt(111) (0.78 eV) even though the reaction mediated by the Pt nanoparticles involves adsorption sites not present on the extended surface. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4733984]
395. Desirability-Based Multi-Objective QSAR in Drug Discovery
in MINI-REVIEWS IN MEDICINAL CHEMISTRY, 2012, ISSN: 1389-5575, Volume: 12,
Review, Indexed in: crossref, scopus, wos
The adjustment of multiple criteria in hit-to-lead identification and lead optimization is a major advance in drug discovery. Thus, the development of approaches able to handle additional criteria for the early simultaneous treatment of the most important properties determining the pharmaceutical profile of a drug candidate is an emergent issue in this area. In this paper, we review a desirability-based multi-objective QSAR method allowing the joint handling of multiple properties of interest in drug discovery: the MOOP-DESIRE methodology. This methodology adapts desirability theory concepts allowing the holistic modeling of the many and conflicting biological properties determining the therapeutic utility of a drug candidate. Here we survey their suitability for key tasks involving the use of chemoinformatics methods in medicinal chemistry and drug discovery.
396. Discovery of Anti-Alzheimer Agents: Current Ligand-Based Approaches toward the Design of Acetylcholinesterase Inhibitors
in Mini-Reviews in Medicinal Chemistry, 2012, ISSN: 1389-5575, Volume: 12,
Article, Indexed in: crossref
397. Discovery of Anti-Alzheimer Agents: Current Ligand-Based Approaches toward the Design of Acetylcholinesterase Inhibitors
in MINI-REVIEWS IN MEDICINAL CHEMISTRY, 2012, ISSN: 1389-5575, Volume: 12,
Review, Indexed in: scopus, wos
Alzheimer's disease (AD) is a neurodegenerative disorder characterized by progressive dementia and loss of cognitive abilities. Until now, AD remains incurable. The principal biological target for AD therapy is acetylcholinesterase (AChE). Thus, the search for new drug candidates like AChE inhibitors constitutes an essential part for the discovery of more potent anti-AD agents. In general terms, rational drug design methodologies have played a decisive role. The present work is focused on the current state of the Ligand-Based Drug Design (LBDD) methods which have been applied to the elucidation of new molecular entities with high anti-AChE activity. Also, as a contribution to this field, we suggest a promising fragment-based approach for the search and prediction of new AChE inhibitors and for the fast and efficient extraction of substructural alerts which are responsible for the anti-AChE activity.
398. Discovery of MAO-B Inhibitors - Present Status and Future Directions Part I: Oxygen Heterocycles and Analogs
in MINI-REVIEWS IN MEDICINAL CHEMISTRY, 2012, ISSN: 1389-5575, Volume: 12,
Review, Indexed in: crossref, scopus, wos
Parkinson's disease (PD) is one of the most common neurodegenerative disorders. The role of monoamine oxidase (MAO) inhibitors has expanded in the PD treatment. The present review will summarize the current structure-activity relationship information available on MAOs inhibitors of unrelated families of compounds of oxygen heterocyclic type based on coumarin, chromone and chalcone scaffolds. As the current hitting-one-target therapeutic strategy has been proved to be quite inefficient in PD, this review will also discuss about the development of multi-target drugs, in which MAO inhibition plays a counter-part, as a novel and promising treatment approach for PD.
399. From QSAR models of Drugs to Complex Networks: State-of-Art Review and Introduction of New Markov-Spectral Moments Indices
in Current Topics in Medicinal Chemistry, 2012, ISSN: 1568-0266, Volume: 12,
Article, Indexed in: crossref
400. Generalized String Pseudo-Folding Lattices in Bioinformatics: State-of-Art Review, New Model for Enzyme Sub-Classes, and Study of ESTs on Trichinella spiralis
in Current Bioinformatics, 2012, ISSN: 1574-8936, Volume: 7,
Article, Indexed in: crossref